3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 67 0 1 0 0 0 0 0999 V2000
5.4633 -1.3185 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3259 -1.0717 2.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 -1.3643 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4486 -1.2995 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 0.2848 0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3519 0.7436 -0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5272 -0.2901 -0.9593 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0602 1.3370 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6610 -1.1235 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8007 2.1685 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9547 -1.6726 -1.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7983 -2.1411 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3552 0.2205 1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 3.1834 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4097 2.7411 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4145 -0.4239 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 0.9509 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 0.1466 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 1.5223 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 3.5539 1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 1.1513 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 -1.5611 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1620 1.5742 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8572 0.4723 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4136 -2.5235 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2061 0.0506 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4878 -1.9117 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4478 -3.3998 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9709 0.8440 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1877 1.3530 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2336 -1.0512 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -1.5402 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 2.5007 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1704 2.1892 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 -2.4441 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 -1.6207 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 -2.3603 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4156 -3.0889 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 0.0425 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 -0.5968 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 1.1443 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4413 3.3088 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0104 4.1603 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8652 -0.8201 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8405 0.5463 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5153 1.2300 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5693 -0.1336 0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 1.0236 -1.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9036 0.3964 -3.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -0.6492 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 2.6153 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 1.1550 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0892 3.2927 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2186 4.5376 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 2.4835 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 1.8308 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8489 0.7890 2.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6321 0.1859 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9492 -3.4726 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1211 -2.7068 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9579 -2.0976 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9695 0.5164 -0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3980 0.3329 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3026 -3.6460 -1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3979 -3.8292 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6443 -3.8220 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 22 2 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 29 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 20 2 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-5-[(1S,4aR,5S,8aR)-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
4.2 InChl
InChI=1S/C24H38O4/c1-17(12-15-27-19(3)25)8-10-21-18(2)9-11-22-23(5,16-28-20(4)26)13-7-14-24(21,22)6/h12,21-22H,2,7-11,13-16H2,1,3-6H3/b17-12+/t21-,22-,23+,24+/m0/s1
4.3 InChlKey
LBHXIQMBWNFUCB-AOYOYUNPSA-N
4.4 Canonical SMILES
CC(=CCOC(=O)C)CCC1C(=C)CCC2C1(CCCC2(C)COC(=O)C)C
4.5 lsomeric SMILES
C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(C)COC(=O)C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
